3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid

C16H22O4 — CID 117446258

IUPAC3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
SMILESCOc1c(C)cc(C(CC(=O)O)C2CC2)c(C)c1OC
InChIInChI=1S/C16H22O4/c1-9-7-12(10(2)16(20-4)15(9)19-3)13(8-14(17)18)11-5-6-11/h7,11,13H,5-6,8H2,1-4H3,(H,17,18)
InChIKeyLUJYEHUVNBFXQX-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.29
Rot. Bonds6

About 3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid

3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid (PubChem CID 117446258) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
PubChem CID117446258
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
SMILESCOc1c(C)cc(C(CC(=O)O)C2CC2)c(C)c1OC
InChIInChI=1S/C16H22O4/c1-9-7-12(10(2)16(20-4)15(9)19-3)13(8-14(17)18)11-5-6-11/h7,11,13H,5-6,8H2,1-4H3,(H,17,18)
InChIKeyLUJYEHUVNBFXQX-UHFFFAOYSA-N
XLogP3.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 117481176
3-cyclopropyl-3-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 117415157
3-cyclopropyl-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117415167
3-cyclopropyl-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 82296370
3-cyclopropyl-3-(4-fluoro-2-methoxy-3-methylphenyl)propanoic acid
CID 117383677
3-cyclopropyl-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117383658
3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-3-cyclopropylpropanoic acid
CID 117454452
3-cyclopropyl-3-(2-methoxy-3,6-dimethylphenyl)propanoic acid
CID 117373940
3-cyclopropyl-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoic acid
CID 117419605
3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid
CID 117457873
3-cyclopropyl-3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117446254
3-cyclopropyl-3-(2,5-dimethoxy-4-propan-2-ylphenyl)propanoic acid
CID 117472178

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid (CID 117446258) is 3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid is COc1c(C)cc(C(CC(=O)O)C2CC2)c(C)c1OC.
What is the InChIKey of 3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid?
The InChIKey is LUJYEHUVNBFXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-7-12(10(2)16(20-4)15(9)19-3)13(8-14(17)18)11-5-6-11/h7,11,13H,5-6,8H2,1-4H3,(H,17,18).
What are the key properties of 3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid?
3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 117446258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).